N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine

C17H13BrN4O — CID 5328397

IUPACN-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1
InChIInChI=1S/C17H13BrN4O/c1-23-12-5-6-14-13(8-12)15-16(19-9-20-17(15)22-14)21-11-4-2-3-10(18)7-11/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyCGDCJUNSPFHRTH-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.63
Rot. Bonds3

About N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine

N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 5328397) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

Compound NameN-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
PubChem CID5328397
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC NameN-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine
SMILESCOc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1
InChIInChI=1S/C17H13BrN4O/c1-23-12-5-6-14-13(8-12)15-16(19-9-20-17(15)22-14)21-11-4-2-3-10(18)7-11/h2-9H,1H3,(H2,19,20,21,22)
InChIKeyCGDCJUNSPFHRTH-UHFFFAOYSA-N
XLogP4.63
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine?
The IUPAC name of N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine (CID 5328397) is N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine.
What is the SMILES notation for N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine?
The canonical SMILES for N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine is COc1ccc2[nH]c3ncnc(Nc4cccc(Br)c4)c3c2c1.
What is the InChIKey of N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine?
The InChIKey is CGDCJUNSPFHRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-23-12-5-6-14-13(8-12)15-16(19-9-20-17(15)22-14)21-11-4-2-3-10(18)7-11/h2-9H,1H3,(H2,19,20,21,22).
What are the key properties of N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine?
N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 369.22 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-6-methoxy-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 5328397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).